3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

C21H19FN4O3 — CID 53371733

IUPAC3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1C(=O)N1CCN2C(=O)c3ccc(C)n3CC12c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O3/c1-13-3-8-18-20(28)26-10-9-25(19(27)17-11-29-23-14(17)2)21(26,12-24(13)18)15-4-6-16(22)7-5-15/h3-8,11H,9-10,12H2,1-2H3
InChIKeyNGLYQCLLJXPRGE-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.70
Rot. Bonds2

About 3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 53371733) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID53371733
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1C(=O)N1CCN2C(=O)c3ccc(C)n3CC12c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O3/c1-13-3-8-18-20(28)26-10-9-25(19(27)17-11-29-23-14(17)2)21(26,12-24(13)18)15-4-6-16(22)7-5-15/h3-8,11H,9-10,12H2,1-2H3
InChIKeyNGLYQCLLJXPRGE-UHFFFAOYSA-N
XLogP2.70
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The IUPAC name of 3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 53371733) is 3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.
What is the SMILES notation for 3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The canonical SMILES for 3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is Cc1nocc1C(=O)N1CCN2C(=O)c3ccc(C)n3CC12c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is NGLYQCLLJXPRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-3-8-18-20(28)26-10-9-25(19(27)17-11-29-23-14(17)2)21(26,12-24(13)18)15-4-6-16(22)7-5-15/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one has a molecular weight of 394.41 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-12-methyl-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 53371733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).